benzyl 4'-(2-ethoxy-2-oxoethyl)spiro[4,5,7-trioxatricyclo[6.3.1.13,10]tridecane-6,1'-cyclohexane]-1-carboxylate

C27H36O7 — CID 167276511

IUPACbenzyl 4'-(2-ethoxy-2-oxoethyl)spiro[4,5,7-trioxatricyclo[6.3.1.13,10]tridecane-6,1'-cyclohexane]-1-carboxylate
SMILESCCOC(=O)CC1CCC2(CC1)OOC1CC3CC(CC(C(=O)OCc4ccccc4)(C3)C1)O2
InChIInChI=1S/C27H36O7/c1-2-30-24(28)14-19-8-10-27(11-9-19)32-22-12-21-13-23(33-34-27)17-26(15-21,16-22)25(29)31-18-20-6-4-3-5-7-20/h3-7,19,21-23H,2,8-18H2,1H3
InChIKeyXSRAYQAXMKGABO-UHFFFAOYSA-N
MW472.58 g/mol
LogP4.87
Rot. Bonds6

About benzyl 4'-(2-ethoxy-2-oxoethyl)spiro[4,5,7-trioxatricyclo[6.3.1.13,10]tridecane-6,1'-cyclohexane]-1-carboxylate

benzyl 4'-(2-ethoxy-2-oxoethyl)spiro[4,5,7-trioxatricyclo[6.3.1.13,10]tridecane-6,1'-cyclohexane]-1-carboxylate (PubChem CID 167276511) has the molecular formula C27H36O7 and a molecular weight of 472.58 g/mol. Its IUPAC name is benzyl 4'-(2-ethoxy-2-oxoethyl)spiro[4,5,7-trioxatricyclo[6.3.1.13,10]tridecane-6,1'-cyclohexane]-1-carboxylate.

Molecular Properties

Compound Namebenzyl 4'-(2-ethoxy-2-oxoethyl)spiro[4,5,7-trioxatricyclo[6.3.1.13,10]tridecane-6,1'-cyclohexane]-1-carboxylate
PubChem CID167276511
Molecular FormulaC27H36O7
Molecular Weight472.58 g/mol
Exact Mass472.25
IUPAC Namebenzyl 4'-(2-ethoxy-2-oxoethyl)spiro[4,5,7-trioxatricyclo[6.3.1.13,10]tridecane-6,1'-cyclohexane]-1-carboxylate
SMILESCCOC(=O)CC1CCC2(CC1)OOC1CC3CC(CC(C(=O)OCc4ccccc4)(C3)C1)O2
InChIInChI=1S/C27H36O7/c1-2-30-24(28)14-19-8-10-27(11-9-19)32-22-12-21-13-23(33-34-27)17-26(15-21,16-22)25(29)31-18-20-6-4-3-5-7-20/h3-7,19,21-23H,2,8-18H2,1H3
InChIKeyXSRAYQAXMKGABO-UHFFFAOYSA-N
XLogP4.87
TPSA80.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.58
LogP ≤ 54.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'peroxide', 'substructure': 'N/A'}

Analyze benzyl 4'-(2-ethoxy-2-oxoethyl)spiro[4,5,7-trioxatricyclo[6.3.1.13,10]tridecane-6,1'-cyclohexane]-1-carboxylate with MolForge

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Related Compounds

ethyl 2-(4-benzyl-4-hydroxycyclohexyl)acetate
CID 58909897
[4-(adamantane-1-carbonyloxymethyl)phenyl]-diphenylsulfanium
CID 59465064
benzyl 2-[(1S,4R,5S)-1-methyl-2,3,8-trioxabicyclo[3.2.1]octan-4-yl]acetate
CID 134928065
benzyl 2-(4-methylcyclohexyl)acetate
CID 147419326
benzyl 7-(2-ethoxy-2-oxoethyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171937213
benzyl 2-ethoxy-1,3,3-trimethylcyclohexane-1-carboxylate
CID 146647630
benzyl 2-[4-[tert-butyl(dimethyl)silyl]oxycyclohexyl]acetate
CID 160532130
benzyl 2-(4-oxocyclohexyl)acetate
CID 58069819
benzyl 2-hydroxy-1-methylcyclohexane-1-carboxylate
CID 131741828
benzyl 1-amino-2-ethylcyclopropane-1-carboxylate
CID 73121008
benzyl 2-[(1S,3R)-3-methylcyclohexyl]acetate
CID 135265580
diethyl (2R)-2-(phenylmethoxymethyl)cyclopropane-1,1-dicarboxylate
CID 10946695

Frequently Asked Questions

What is the IUPAC name of benzyl 4'-(2-ethoxy-2-oxoethyl)spiro[4,5,7-trioxatricyclo[6.3.1.13,10]tridecane-6,1'-cyclohexane]-1-carboxylate?
The IUPAC name of benzyl 4'-(2-ethoxy-2-oxoethyl)spiro[4,5,7-trioxatricyclo[6.3.1.13,10]tridecane-6,1'-cyclohexane]-1-carboxylate (CID 167276511) is benzyl 4'-(2-ethoxy-2-oxoethyl)spiro[4,5,7-trioxatricyclo[6.3.1.13,10]tridecane-6,1'-cyclohexane]-1-carboxylate.
What is the SMILES notation for benzyl 4'-(2-ethoxy-2-oxoethyl)spiro[4,5,7-trioxatricyclo[6.3.1.13,10]tridecane-6,1'-cyclohexane]-1-carboxylate?
The canonical SMILES for benzyl 4'-(2-ethoxy-2-oxoethyl)spiro[4,5,7-trioxatricyclo[6.3.1.13,10]tridecane-6,1'-cyclohexane]-1-carboxylate is CCOC(=O)CC1CCC2(CC1)OOC1CC3CC(CC(C(=O)OCc4ccccc4)(C3)C1)O2.
What is the InChIKey of benzyl 4'-(2-ethoxy-2-oxoethyl)spiro[4,5,7-trioxatricyclo[6.3.1.13,10]tridecane-6,1'-cyclohexane]-1-carboxylate?
The InChIKey is XSRAYQAXMKGABO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36O7/c1-2-30-24(28)14-19-8-10-27(11-9-19)32-22-12-21-13-23(33-34-27)17-26(15-21,16-22)25(29)31-18-20-6-4-3-5-7-20/h3-7,19,21-23H,2,8-18H2,1H3.
What are the key properties of benzyl 4'-(2-ethoxy-2-oxoethyl)spiro[4,5,7-trioxatricyclo[6.3.1.13,10]tridecane-6,1'-cyclohexane]-1-carboxylate?
benzyl 4'-(2-ethoxy-2-oxoethyl)spiro[4,5,7-trioxatricyclo[6.3.1.13,10]tridecane-6,1'-cyclohexane]-1-carboxylate has a molecular weight of 472.58 g/mol, XLogP of 4.87, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4'-(2-ethoxy-2-oxoethyl)spiro[4,5,7-trioxatricyclo[6.3.1.13,10]tridecane-6,1'-cyclohexane]-1-carboxylate is sourced from PubChem (CID 167276511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).